N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide

C44H47F3N8O5S — CID 161373166

About N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide

N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide (PubChem CID 161373166) has the molecular formula C44H47F3N8O5S and a molecular weight of 856.97 g/mol. Its IUPAC name is N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide
• PubChem CID: 161373166
• Molecular Formula: C44H47F3N8O5S
• Molecular Weight: 856.97 g/mol
• Exact Mass: 856.33
• IUPAC Name: N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide
• SMILES: CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cc(C#N)cc(NC3CCC(=O)CC3=O)c2)[C@@H](C)C1
• InChI: InChI=1S/C44H47F3N8O5S/c1-6-29-17-34(55-42(61)54(41(59)43(55,4)5)33-8-7-30(22-49)36(19-33)44(45,46)47)9-12-39(29)60-14-13-52-23-26(2)53(27(3)24-52)25-40(58)51-32-16-28(21-48)15-31(18-32)50-37-11-10-35(56)20-38(37)57/h7-9,12,15-19,26-27,37,50H,6,10-11,13-14,20,23-25H2,1-5H3,(H,51,58)/t26-,27+,37?
• InChIKey: VQSRMCUYYCJDTJ-XCYDDEPWSA-N
• XLogP: 6.44
• TPSA: 162.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.97
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide?

The IUPAC name of N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide (CID 161373166) is N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide?

The canonical SMILES for N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide is CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cc(C#N)cc(NC3CCC(=O)CC3=O)c2)[C@@H](C)C1.

What is the InChIKey of N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide?

The InChIKey is VQSRMCUYYCJDTJ-XCYDDEPWSA-N. The full InChI is InChI=1S/C44H47F3N8O5S/c1-6-29-17-34(55-42(61)54(41(59)43(55,4)5)33-8-7-30(22-49)36(19-33)44(45,46)47)9-12-39(29)60-14-13-52-23-26(2)53(27(3)24-52)25-40(58)51-32-16-28(21-48)15-31(18-32)50-37-11-10-35(56)20-38(37)57/h7-9,12,15-19,26-27,37,50H,6,10-11,13-14,20,23-25H2,1-5H3,(H,51,58)/t26-,27+,37?.

What are the key properties of N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide?

N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide has a molecular weight of 856.97 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-5-[(2,4-dioxocyclohexyl)amino]phenyl]-2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide is sourced from PubChem (CID 161373166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).